5-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine

C9H13N7OS2 — CID 80882638

IUPAC5-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCCOc1nc(N)nc(Sc2nnc(N(C)C)s2)n1
InChIInChI=1S/C9H13N7OS2/c1-4-17-6-11-5(10)12-7(13-6)18-9-15-14-8(19-9)16(2)3/h4H2,1-3H3,(H2,10,11,12,13)
InChIKeySBQRDOQLUCWMMS-UHFFFAOYSA-N
MW299.39 g/mol
LogP0.92
Rot. Bonds5

About 5-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine

5-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine (PubChem CID 80882638) has the molecular formula C9H13N7OS2 and a molecular weight of 299.39 g/mol. Its IUPAC name is 5-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
PubChem CID80882638
Molecular FormulaC9H13N7OS2
Molecular Weight299.39 g/mol
Exact Mass299.06
IUPAC Name5-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
SMILESCCOc1nc(N)nc(Sc2nnc(N(C)C)s2)n1
InChIInChI=1S/C9H13N7OS2/c1-4-17-6-11-5(10)12-7(13-6)18-9-15-14-8(19-9)16(2)3/h4H2,1-3H3,(H2,10,11,12,13)
InChIKeySBQRDOQLUCWMMS-UHFFFAOYSA-N
XLogP0.92
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine (CID 80882638) is 5-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine is CCOc1nc(N)nc(Sc2nnc(N(C)C)s2)n1.
What is the InChIKey of 5-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is SBQRDOQLUCWMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N7OS2/c1-4-17-6-11-5(10)12-7(13-6)18-9-15-14-8(19-9)16(2)3/h4H2,1-3H3,(H2,10,11,12,13).
What are the key properties of 5-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine?
5-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 299.39 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)sulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80882638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).